PC-Compounds ::= { { id { id cid 70073954 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115 }, element { o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35, 35, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41, 41, 41, 42, 43, 43, 43, 44, 44, 44, 45, 45, 46, 46, 46, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51 }, aid2 { 13, 33, 18, 80, 31, 37, 34, 36, 33, 39, 37, 41, 36, 38, 45, 40, 46, 42, 47, 45, 48, 47, 49, 14, 15, 22, 16, 23, 52, 18, 20, 27, 17, 21, 53, 19, 26, 29, 24, 32, 25, 28, 54, 21, 55, 56, 57, 58, 24, 59, 60, 25, 61, 62, 63, 64, 65, 66, 30, 67, 68, 69, 70, 71, 31, 72, 73, 74, 75, 76, 31, 77, 78, 79, 34, 35, 81, 82, 83, 84, 36, 85, 38, 86, 40, 87, 43, 88, 89, 42, 90, 42, 44, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 50, 106, 107, 51, 108, 109, 110, 111, 112, 113, 114, 115 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 14, bottom 15, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 16, bottom 23, below 52, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 18, bottom 20, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 14, top 17, bottom 21, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 26, bottom 19, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 15, bottom 24, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 17, top 28, bottom 25, below 54, parity counterclockwise, type tetrahedral }, tetrahedral { center 31, above 3, top 30, bottom 28, below 79, parity counterclockwise, type tetrahedral }, tetrahedral { center 37, above 3, top 38, bottom 6, below 86, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 8, top 40, bottom 37, below 87, parity counterclockwise, type tetrahedral }, tetrahedral { center 40, above 9, top 38, bottom 42, below 90, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 6, top 44, bottom 42, below 91, parity counterclockwise, type tetrahedral }, tetrahedral { center 42, above 10, top 41, bottom 40, below 92, parity counterclockwise, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115 }, conformers { { x { { 89613, 10, -4 }, { 64523, 10, -4 }, { 71962, 10, -4 }, { 6663, 10, -3 }, { 106933, 10, -4 }, { 54641, 10, -4 }, { 81554, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 80934, 10, -4 }, { 80972, 10, -4 }, { 72254, 10, -4 }, { 72331, 10, -4 }, { 72211, 10, -4 }, { 74309, 10, -4 }, { 81211, 10, -4 }, { 63613, 10, -4 }, { 63652, 10, -4 }, { 88278, 10, -4 }, { 90092, 10, -4 }, { 84192, 10, -4 }, { 90212, 10, -4 }, { 62712, 10, -4 }, { 63575, 10, -4 }, { 81337, 10, -4 }, { 6357, 10, -3 }, { 62586, 10, -4 }, { 71962, 10, -4 }, { 73242, 10, -4 }, { 98254, 10, -4 }, { 64571, 10, -4 }, { 8066, 10, -3 }, { 76573, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 115574, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 124254, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 88284, 10, -4 }, { 79676, 10, -4 }, { 88605, 10, -4 }, { 6147, 10, -3 }, { 57512, 10, -4 }, { 57542, 10, -4 }, { 61554, 10, -4 }, { 91952, 10, -4 }, { 93631, 10, -4 }, { 96212, 10, -4 }, { 92114, 10, -4 }, { 9008, 10, -3 }, { 82881, 10, -4 }, { 9237, 10, -3 }, { 96308, 10, -4 }, { 60689, 10, -4 }, { 56591, 10, -4 }, { 66654, 10, -4 }, { 58193, 10, -4 }, { 60495, 10, -4 }, { 83495, 10, -4 }, { 87433, 10, -4 }, { 6669, 10, -3 }, { 58212, 10, -4 }, { 60449, 10, -4 }, { 5649, 10, -3 }, { 60428, 10, -4 }, { 77337, 10, -4 }, { 62594, 10, -4 }, { 102221, 10, -4 }, { 9425, 10, -3 }, { 58671, 10, -4 }, { 62062, 10, -4 }, { 86727, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 119541, 10, -4 }, { 111571, 10, -4 }, { 49272, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 121175, 10, -4 }, { 129635, 10, -4 }, { 127333, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 23964, 10, -4 }, { 45682, 10, -4 }, { -28071, 10, -4 }, { 68334, 10, -4 }, { 24031, 10, -4 }, { -28071, 10, -4 }, { 78071, 10, -4 }, { -48071, 10, -4 }, { -58071, 10, -4 }, { -48071, 10, -4 }, { -63071, 10, -4 }, { -63071, 10, -4 }, { 28931, 10, -4 }, { 18931, 10, -4 }, { 33897, 10, -4 }, { 13898, 10, -4 }, { 3482, 10, -4 }, { 43624, 10, -4 }, { -1761, 10, -4 }, { 28864, 10, -4 }, { 18864, 10, -4 }, { 3563, 10, -3 }, { 13898, 10, -4 }, { 44692, 10, -4 }, { 3482, 10, -4 }, { -1761, 10, -4 }, { 38864, 10, -4 }, { -1261, 10, -3 }, { 8515, 10, -4 }, { -1261, 10, -3 }, { -18071, 10, -4 }, { 53567, 10, -4 }, { 28998, 10, -4 }, { 58548, 10, -4 }, { 60274, 10, -4 }, { 694, 10, -2 }, { -33071, 10, -4 }, { -43071, 10, -4 }, { 29064, 10, -4 }, { -48071, 10, -4 }, { -33071, 10, -4 }, { -43071, 10, -4 }, { 24098, 10, -4 }, { -28071, 10, -4 }, { -58071, 10, -4 }, { -63071, 10, -4 }, { -58071, 10, -4 }, { -73071, 10, -4 }, { -73071, 10, -4 }, { -78071, 10, -4 }, { -78071, 10, -4 }, { 23266, 10, -4 }, { 9619, 10, -4 }, { -5954, 10, -4 }, { 34682, 10, -4 }, { 27764, 10, -4 }, { 19917, 10, -4 }, { 1303, 10, -3 }, { 30636, 10, -4 }, { 38758, 10, -4 }, { 12907, 10, -4 }, { 19758, 10, -4 }, { 46633, 10, -4 }, { 50752, 10, -4 }, { -233, 10, -3 }, { 4613, 10, -4 }, { 41, 10, -2 }, { -2751, 10, -4 }, { 44245, 10, -4 }, { 41943, 10, -4 }, { 33483, 10, -4 }, { -18422, 10, -4 }, { -11479, 10, -4 }, { 13873, 10, -4 }, { 11636, 10, -4 }, { 3158, 10, -4 }, { -11479, 10, -4 }, { -18422, 10, -4 }, { -21161, 10, -4 }, { 51574, 10, -4 }, { 33762, 10, -4 }, { 33732, 10, -4 }, { 60451, 10, -4 }, { 52879, 10, -4 }, { 58998, 10, -4 }, { -26871, 10, -4 }, { -49271, 10, -4 }, { 33829, 10, -4 }, { 33798, 10, -4 }, { -51171, 10, -4 }, { -26871, 10, -4 }, { -49271, 10, -4 }, { 18716, 10, -4 }, { 21019, 10, -4 }, { 29479, 10, -4 }, { -22702, 10, -4 }, { -24971, 10, -4 }, { -33441, 10, -4 }, { -56995, 10, -4 }, { -63897, 10, -4 }, { -57702, 10, -4 }, { -66171, 10, -4 }, { -68441, 10, -4 }, { -63897, 10, -4 }, { -56995, 10, -4 }, { -71995, 10, -4 }, { -78897, 10, -4 }, { -78897, 10, -4 }, { -71995, 10, -4 }, { -83441, 10, -4 }, { -81171, 10, -4 }, { -72702, 10, -4 }, { -72702, 10, -4 }, { -81171, 10, -4 }, { -83441, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up }, aid1 { 13, 14, 15, 16, 17, 18, 19, 31, 37, 38, 40, 41, 42 }, aid2 { 1, 52, 27, 53, 29, 2, 54, 3, 3, 8, 9, 44, 10 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 121, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 16 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07C3C000000000000000000000000000001820000003460 C1000000000060C00000001A00000800000F54B08003020800000600880220D208000000002000 000008000000481104020021002250000580000E3103C0E0FC0F8000000000000000C000060000 30000184000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-b is(ethoxymethoxy)-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-(ethoxymethox y)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclop enta[a]phenanthren-17-yl]-2H-furan-5-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[[(2R,3S,4R,5S,6S)-3,5- bis(ethoxymethoxy)-4-methoxy-6-methyl-2-oxanyl]oxy]-14-(ethoxymethoxy)-17-hydr oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phe nanthren-17-yl]-2H-furan-5-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(3S,5R,8R,9S,10S,13< I>R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-4-methoxy-6-methyloxan-2-yl]oxy-14-(ethoxymetho xy)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-b is(ethoxymethoxy)-4-methoxy-6-methyloxan-2-yl]oxy-14-(ethoxymethoxy)-17-hydrox y-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phena nthren-17-yl]-2H-furan-5-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-b is(ethoxymethoxy)-4-methoxy-6-methyl-oxan-2-yl]oxy-14-(ethoxymethoxy)-10,13-di methyl-17-oxidanyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phe nanthren-17-yl]-2H-furan-5-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-b is(ethoxymethoxy)-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-(ethoxymethox y)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclop enta[a]phenanthren-17-yl]-2H-furan-5-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C39H64O12/c1-8-43-22-47-32-25(4)50-35(34(33(32)42 -7)48-23-44-9-2)51-28-13-15-36(5)26(19-28)11-12-30-29(36)14-16-37(6)38(41,27-2 0-31(40)46-21-27)17-18-39(30,37)49-24-45-10-3/h20,25-26,28-30,32-35,41H,8-19,2 1-24H2,1-7H3/t25-,26+,28-,29-,30+,32-,33+,34-,35-,36-,37+,38-,39-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OMDRXXHSYNGMFW-ZUKJTSABSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "724.43977747" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C39H64O12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "724.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOCOC1C(OC(C(C1OC)OCOCC)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5(C 6=CC(=O)OC6)O)OCOCC)C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOCO[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1OC)OCOCC)O[C@H]2CC[C @]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@]5(C6=CC(=O)OC6)O)OCOCC)C)C )C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 13, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "724.43977747" } }, count { heavy-atom 51, atom-chiral 13, atom-chiral-def 13, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }